metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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ISSN: 2056-9890

Bis[1,3-bis­­(1-ethyl-1H-benzimidazol-2-yl)-2-oxa­propane]­cadmium(II) dipicrate di­methyl­formamide disolvate

aSchool of Chemical and Biological Engineering, Lanzhou Jiaotong University, Lanzhou 730070, People's Republic of China
*Correspondence e-mail: wuhuilu@163.com

(Received 29 March 2011; accepted 13 May 2011; online 20 May 2011)

In the title compound, [Cd(C20H22N4O)2](C6H2N3O7)2·2C3H7NO, the CdII ion is coordinated by four N atoms and two O atoms from two tridentate 1,3-bis­(1-ethyl-1H-benzimid­azol-2-yl)-2-oxapropane ligands in a distorted octa­hedral environment.

Related literature

For related structures with bis­(2-benzimidazol­yl)alkanes and their derivatives, see: Addison et al. (1983[Addison, A. W., Burke, P. J., Henrick, K. & Rao, T. N. (1983). Inorg. Chem. 22, 3645-3653.]); Cheng et al. (2004[Cheng, Y. T., Chen, H. L., Tsai, S. Y., Su, C. C., Tsang, H. S., Kuo, T. S., Tsai, Y. C., Liao, F. L. & Wang, S. L. (2004). Eur. J. Inorg. Chem. 10, 2180-2188.]); Wu et al. (2009a[Wu, H., Yun, R., Li, K., Tao, S. & Wang, K. (2009b). Acta Cryst. E65, m786.],b[Wu, H., Yun, R., Huang, X., Sun, Q. & Qi, B. (2009a). Acta Cryst. E65, m851.]); Yun et al. (2008[Yun, R., Ying, W., Qi, B., Fan, X. & Wu, H. (2008). Acta Cryst. E64, m1529.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(C20H22N4O)2](C6H2N3O7)2·2C3H7NO

  • Mr = 1383.65

  • Triclinic, [P \overline 1]

  • a = 14.1182 (3) Å

  • b = 14.3444 (3) Å

  • c = 16.0971 (4) Å

  • α = 98.287 (1)°

  • β = 107.969 (1)°

  • γ = 95.526 (1)°

  • V = 3034.05 (12) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 0.45 mm−1

  • T = 153 K

  • 0.33 × 0.25 × 0.14 mm

Data collection
  • Rigaku R-AXIS Spider diffractometer

  • Absorption correction: multi-scan (ABSCOR; Higashi 1995[Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.867, Tmax = 0.940

  • 29100 measured reflections

  • 13317 independent reflections

  • 11890 reflections with I > 2σ(I)

  • Rint = 0.019

Refinement
  • R[F2 > 2σ(F2)] = 0.028

  • wR(F2) = 0.085

  • S = 1.10

  • 13317 reflections

  • 839 parameters

  • H-atom parameters constrained

  • Δρmax = 0.64 e Å−3

  • Δρmin = −0.58 e Å−3

Data collection: RAPID-AUTO (Rigaku/MSC, 2004)[Rigaku/MSC (2004). RAPID-AUTO. Rigaku/MSC, The Woodlands, Texas, USA.]; cell refinement: RAPID-AUTO[Rigaku/MSC (2004). RAPID-AUTO. Rigaku/MSC, The Woodlands, Texas, USA.]; data reduction: RAPID-AUTO[Rigaku/MSC (2004). RAPID-AUTO. Rigaku/MSC, The Woodlands, Texas, USA.]; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.

Supporting information


Comment top

Interest in bis(2-benzimidazolyl)alkanes and their derivatives is widespread (Addison et al., 1983; Cheng et al., 2004). We have previously reported the crystal structure of some related complexes (Wu et al., 2009a,b; Yun et al., 2008). The asymmetric unit of the title compound consists of a discrete di[1,3-bis(1-ethyl-1H-benzimidazol-2-yl)-2-oxapropane] cadmium(II) cation, two picrate anions and two molecules of dimethylformamide. The cadmium ion is six-coordinate with a N4O2 ligand set. The etobb ligand acts as a tridentate N-donor and O-donor. The coordination geometry of the CdII may be best described as distorted octahedral with four coordination nitrogen atoms from an ideal equatorial plane. The maximum deviation (N7) from the plane containing these four N atoms is 1.087 (2) Å. The axial sites are occupied by O1 and O2. The O atoms can be considered as weakly coordinated.

Related literature top

For related structures with bis(2-benzimidazolyl)alkanes and their derivatives, see: Addison et al. (1983); Cheng et al. (2004); Wu et al. (2009a,b); Yun et al. (2008).

Experimental top

To a stirred solution of 1,3-bis(1-ethyl-1H-benzimidazol-2-yl)-2-oxapropane (0.167 g, 0.5 mmol) in hot MeOH (15 ml) was added Cd(C6H2N3O7)2 (0.153 g, 0.25 mmol) in MeOH (5 ml). A yellow crystalline product formed rapidly. The precipitate was filtered off, washed with MeOH and absolute Et2O, and dried in vacuo. The dried precipitate was dissolved in DMF resulting in a yellow solution. The yellow crystals suitable for X-ray diffraction studies were obtained by ether diffusion into DMF after three days at room temperature. Yield, 0.189 g (59%). (found: C, 50.21; H, 4.41; N,16.32. Calcd. for C58H62CdN16O18: C, 50.35; H, 4.52; N, 16.20)

Refinement top

All H atoms were found in difference electron maps and were subsequently refined in a riding-model approximation with C—H distances ranging from 0.95 to 0.99 Å and Uiso(H) = 1.2 Ueq or Uiso(H) = 1.5 Ueq of the carrier atom, respectively.

Computing details top

Data collection: RAPID-AUTO (Rigaku/MSC, 2004); cell refinement: RAPID-AUTO (Rigaku/MSC, 2004); data reduction: RAPID-AUTO (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. Molecular structure and atom numbering for the cation. Hydrogen atoms have been omitted for clarity and the displacement ellipsoids are shown at the 30% probability level.
Bis[1,3-bis(1-ethyl-1H-benzimidazol-2-yl)-2-oxapropane]cadmium(II) dipicrate dimethylformamide disolvate top
Crystal data top
[Cd(C20H22N4O)2](C6H2N3O7)2·2C3H7NOZ = 2
Mr = 1383.65F(000) = 1428
Triclinic, P1Dx = 1.515 Mg m3
a = 14.1182 (3) ÅMo Kα radiation, λ = 0.71073 Å
b = 14.3444 (3) ÅCell parameters from 7749 reflections
c = 16.0971 (4) Åθ = 3.2–27.5°
α = 98.287 (1)°µ = 0.45 mm1
β = 107.969 (1)°T = 153 K
γ = 95.526 (1)°Block, yellow
V = 3034.05 (12) Å30.33 × 0.25 × 0.14 mm
Data collection top
Rigaku R-AXIS Spider
diffractometer
13317 independent reflections
Radiation source: fine-focus sealed tube11890 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.019
ϕ and ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(ABSCOR; Higashi 1995)
h = 1618
Tmin = 0.867, Tmax = 0.940k = 1818
29100 measured reflectionsl = 2020
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.028H-atom parameters constrained
wR(F2) = 0.085 w = 1/[σ2(Fo2) + (0.0418P)2 + 2.0842P]
where P = (Fo2 + 2Fc2)/3
S = 1.10(Δ/σ)max = 0.001
13317 reflectionsΔρmax = 0.64 e Å3
839 parametersΔρmin = 0.58 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0006 (2)
Crystal data top
[Cd(C20H22N4O)2](C6H2N3O7)2·2C3H7NOγ = 95.526 (1)°
Mr = 1383.65V = 3034.05 (12) Å3
Triclinic, P1Z = 2
a = 14.1182 (3) ÅMo Kα radiation
b = 14.3444 (3) ŵ = 0.45 mm1
c = 16.0971 (4) ÅT = 153 K
α = 98.287 (1)°0.33 × 0.25 × 0.14 mm
β = 107.969 (1)°
Data collection top
Rigaku R-AXIS Spider
diffractometer
13317 independent reflections
Absorption correction: multi-scan
(ABSCOR; Higashi 1995)
11890 reflections with I > 2σ(I)
Tmin = 0.867, Tmax = 0.940Rint = 0.019
29100 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0280 restraints
wR(F2) = 0.085H-atom parameters constrained
S = 1.10Δρmax = 0.64 e Å3
13317 reflectionsΔρmin = 0.58 e Å3
839 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd0.192877 (10)0.283327 (9)0.485889 (9)0.01474 (5)
O10.06337 (11)0.32544 (9)0.35219 (9)0.0228 (3)
O20.29101 (10)0.27697 (10)0.64582 (9)0.0206 (3)
N10.14498 (12)0.42841 (11)0.51244 (10)0.0167 (3)
N50.10987 (12)0.18992 (11)0.54874 (11)0.0172 (3)
N30.17957 (12)0.19067 (11)0.35573 (10)0.0169 (3)
N60.07496 (13)0.12902 (12)0.65733 (11)0.0198 (3)
N130.19867 (13)0.42562 (14)0.16615 (12)0.0269 (4)
N40.12475 (13)0.13808 (12)0.20952 (11)0.0204 (3)
O140.20300 (12)0.46536 (12)0.24164 (10)0.0323 (4)
N80.52146 (12)0.35124 (12)0.60364 (11)0.0196 (3)
O130.21802 (14)0.34418 (12)0.15124 (12)0.0383 (4)
N20.09934 (12)0.56535 (11)0.47420 (11)0.0179 (3)
C170.05792 (16)0.63423 (14)0.41886 (14)0.0212 (4)
H17A0.03040.68120.45290.025*
H17B0.00190.60040.36580.025*
C20.22514 (15)0.49398 (14)0.67745 (13)0.0208 (4)
H2A0.24270.43570.69480.025*
N70.35983 (12)0.32424 (12)0.52112 (11)0.0185 (3)
C280.24788 (15)0.22019 (14)0.69402 (13)0.0205 (4)
H28A0.24600.25930.74930.025*
H28B0.28720.16800.70980.025*
C80.05114 (15)0.42257 (13)0.35234 (13)0.0183 (4)
H8A0.02110.42910.33060.022*
H8B0.08500.45000.31400.022*
C250.10309 (16)0.04850 (15)0.56962 (15)0.0241 (4)
H25A0.11800.02310.61620.029*
C360.41620 (15)0.35206 (14)0.46889 (13)0.0200 (4)
C220.05747 (15)0.12440 (14)0.42964 (13)0.0203 (4)
H22A0.04220.14920.38290.024*
O100.06682 (14)0.61831 (13)0.11392 (11)0.0403 (4)
C120.23575 (18)0.00999 (16)0.20566 (15)0.0279 (5)
H12A0.21100.01310.14340.034*
C270.14365 (15)0.18099 (13)0.63318 (12)0.0174 (4)
C90.04463 (16)0.26994 (14)0.26631 (13)0.0223 (4)
H9A0.05570.31110.22480.027*
H9B0.02560.23670.24230.027*
C210.01217 (14)0.14003 (13)0.51479 (13)0.0175 (4)
C150.31005 (15)0.08006 (15)0.39287 (14)0.0226 (4)
H15A0.33530.10340.45510.027*
C100.11672 (15)0.19966 (13)0.27802 (12)0.0178 (4)
C160.23325 (15)0.11831 (13)0.33660 (13)0.0181 (4)
C290.39802 (14)0.29296 (15)0.67509 (13)0.0205 (4)
H29A0.42530.23380.68870.025*
H29B0.42490.34320.72900.025*
C240.17214 (16)0.03415 (15)0.48503 (15)0.0261 (4)
H24A0.23650.00180.47330.031*
C110.19855 (15)0.08412 (14)0.24534 (13)0.0206 (4)
C310.51809 (15)0.36926 (14)0.52038 (14)0.0210 (4)
C10.17745 (14)0.49915 (13)0.58885 (13)0.0177 (4)
C60.15063 (14)0.58593 (14)0.56497 (13)0.0186 (4)
N140.08943 (15)0.71026 (14)0.06366 (14)0.0318 (4)
C70.09864 (14)0.47134 (13)0.44684 (13)0.0164 (4)
O120.17701 (18)0.38220 (15)0.15725 (14)0.0538 (5)
C230.15003 (16)0.07122 (14)0.41583 (14)0.0238 (4)
H23A0.19950.05960.35850.029*
O150.14505 (16)0.76137 (14)0.13161 (14)0.0516 (5)
C30.24581 (16)0.57717 (15)0.73893 (14)0.0254 (4)
H3A0.27720.57560.80000.030*
C370.08652 (17)0.10619 (16)0.74567 (14)0.0254 (4)
H37A0.15820.12260.78320.031*
H37B0.06640.03690.73980.031*
C260.01042 (15)0.10222 (13)0.58284 (13)0.0193 (4)
C390.61246 (15)0.34820 (15)0.67757 (14)0.0243 (4)
H39A0.59920.36430.73450.029*
H39B0.66750.39640.67750.029*
O160.01603 (16)0.73527 (14)0.01351 (13)0.0488 (5)
C510.14575 (15)0.56758 (15)0.11058 (14)0.0235 (4)
H51A0.15440.59770.16950.028*
C350.38574 (17)0.36385 (16)0.38061 (14)0.0272 (4)
H35A0.31660.35300.34530.033*
C320.59313 (16)0.39831 (16)0.48618 (15)0.0264 (4)
H32A0.66230.41020.52150.032*
C50.17423 (16)0.67040 (14)0.62663 (14)0.0237 (4)
H5A0.15840.72920.60940.028*
O110.03647 (18)0.43433 (16)0.20943 (13)0.0574 (6)
C190.06537 (17)0.13018 (15)0.11550 (13)0.0267 (4)
H19A0.10760.11330.07830.032*
H19B0.04440.19260.10500.032*
C140.34766 (17)0.00645 (16)0.35367 (16)0.0286 (5)
H14A0.39990.02130.39010.034*
C380.0229 (2)0.16014 (18)0.79053 (16)0.0346 (5)
H38A0.03230.14330.84910.052*
H38B0.04830.14320.75400.052*
H38C0.04340.22880.79740.052*
C340.46017 (18)0.39198 (18)0.34663 (16)0.0324 (5)
H34A0.44180.40010.28650.039*
C470.09519 (16)0.57532 (16)0.05170 (14)0.0273 (5)
C330.56212 (18)0.40887 (17)0.39857 (16)0.0326 (5)
H33A0.61110.42810.37270.039*
C130.31112 (18)0.02821 (16)0.26226 (16)0.0306 (5)
H13A0.33860.07930.23830.037*
C300.42526 (14)0.32394 (13)0.59926 (13)0.0182 (4)
C180.13702 (18)0.68583 (17)0.38971 (16)0.0315 (5)
H18A0.10670.73060.35240.047*
H18B0.16410.63950.35570.047*
H18C0.19160.72090.44210.047*
C400.64495 (17)0.25090 (17)0.67047 (16)0.0304 (5)
H40A0.70570.25100.72070.046*
H40B0.65930.23540.61470.046*
H40C0.59090.20320.67140.046*
N120.11204 (18)0.42930 (16)0.14835 (14)0.0380 (5)
C520.11053 (16)0.61404 (15)0.04106 (14)0.0248 (4)
C480.12439 (17)0.47993 (17)0.05982 (14)0.0280 (5)
C40.22181 (16)0.66428 (15)0.71403 (14)0.0260 (4)
H4A0.23880.72010.75840.031*
C500.16865 (15)0.47630 (15)0.09423 (14)0.0235 (4)
C200.02683 (18)0.0556 (2)0.08858 (16)0.0381 (6)
H20A0.06480.05190.02570.057*
H20B0.06940.07280.12460.057*
H20C0.00620.00640.09800.057*
O30.60335 (14)0.85519 (12)0.11334 (12)0.0396 (4)
O60.40616 (15)0.46250 (12)0.13643 (12)0.0398 (4)
O40.44373 (16)0.79884 (15)0.15928 (14)0.0510 (5)
N100.47922 (17)0.51787 (14)0.13474 (13)0.0345 (5)
N110.70229 (15)0.81938 (16)0.01224 (14)0.0354 (5)
O90.77132 (18)0.8475 (3)0.05314 (16)0.0918 (11)
C420.48590 (16)0.71005 (15)0.04803 (13)0.0231 (4)
N90.42620 (15)0.72432 (14)0.10673 (12)0.0297 (4)
O50.35880 (17)0.66104 (15)0.10079 (15)0.0568 (6)
C430.45710 (17)0.62643 (15)0.01328 (14)0.0257 (4)
H43A0.40160.58220.01490.031*
O80.69775 (17)0.84159 (17)0.08432 (16)0.0599 (6)
C460.61808 (17)0.75269 (16)0.01001 (15)0.0274 (4)
O70.53003 (19)0.50084 (14)0.18415 (14)0.0545 (6)
C410.57210 (17)0.78032 (15)0.05784 (14)0.0261 (4)
C440.50875 (18)0.60680 (15)0.07235 (14)0.0267 (4)
C450.58954 (18)0.67155 (17)0.07216 (15)0.0304 (5)
H45A0.62340.65910.11430.036*
O180.40567 (15)0.06023 (13)0.63637 (14)0.0481 (5)
N160.43351 (16)0.07840 (15)0.68649 (17)0.0418 (5)
C560.42918 (18)0.01539 (19)0.69660 (19)0.0397 (6)
H56A0.44580.04970.75550.048*
C580.4688 (3)0.1241 (3)0.7626 (3)0.0718 (10)
H58A0.48100.07790.81730.108*
H58B0.53160.14820.76300.108*
H58C0.41780.17730.75910.108*
C570.4112 (2)0.1361 (2)0.5991 (2)0.0539 (8)
H57A0.38760.09730.55360.081*
H57B0.35880.18990.59070.081*
H57C0.47230.16020.59410.081*
O170.82180 (15)0.11818 (12)0.21533 (11)0.0388 (4)
N150.71324 (15)0.10569 (14)0.07483 (14)0.0331 (4)
C530.74929 (18)0.07703 (17)0.15266 (17)0.0314 (5)
H53A0.71550.01970.15970.038*
C550.7593 (2)0.19250 (19)0.05772 (18)0.0405 (6)
H55A0.81470.22420.11110.061*
H55B0.70890.23500.04200.061*
H55C0.78550.17690.00850.061*
C540.6277 (2)0.0506 (2)0.0023 (2)0.0578 (9)
H54A0.60240.00580.02130.087*
H54B0.64910.03060.04910.087*
H54C0.57420.08990.01410.087*
C490.16003 (16)0.43299 (16)0.00900 (15)0.0265 (4)
H49A0.17860.37160.00150.032*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd0.01519 (7)0.01451 (7)0.01395 (7)0.00324 (5)0.00374 (5)0.00237 (5)
O10.0339 (8)0.0148 (6)0.0169 (7)0.0083 (6)0.0038 (6)0.0009 (5)
O20.0157 (6)0.0250 (7)0.0219 (7)0.0024 (6)0.0049 (5)0.0097 (6)
N10.0182 (8)0.0151 (7)0.0172 (8)0.0044 (6)0.0061 (6)0.0023 (6)
N50.0184 (8)0.0141 (7)0.0188 (8)0.0031 (6)0.0055 (6)0.0023 (6)
N30.0178 (8)0.0157 (7)0.0166 (8)0.0028 (6)0.0048 (6)0.0023 (6)
N60.0226 (8)0.0189 (8)0.0191 (8)0.0026 (7)0.0079 (7)0.0053 (6)
N130.0193 (8)0.0341 (10)0.0277 (10)0.0024 (8)0.0057 (7)0.0122 (8)
N40.0253 (9)0.0200 (8)0.0142 (8)0.0050 (7)0.0045 (7)0.0007 (6)
O140.0302 (8)0.0442 (10)0.0216 (8)0.0018 (7)0.0061 (6)0.0115 (7)
N80.0144 (8)0.0202 (8)0.0216 (8)0.0014 (6)0.0028 (6)0.0031 (6)
O130.0410 (10)0.0353 (9)0.0423 (10)0.0138 (8)0.0120 (8)0.0171 (8)
N20.0201 (8)0.0151 (7)0.0196 (8)0.0050 (6)0.0071 (7)0.0038 (6)
C170.0250 (10)0.0169 (9)0.0243 (10)0.0084 (8)0.0088 (8)0.0068 (8)
C20.0236 (10)0.0198 (9)0.0196 (10)0.0057 (8)0.0074 (8)0.0038 (8)
N70.0160 (8)0.0192 (8)0.0193 (8)0.0013 (6)0.0047 (6)0.0038 (6)
C280.0213 (10)0.0233 (10)0.0172 (9)0.0019 (8)0.0063 (8)0.0054 (8)
C80.0227 (9)0.0154 (9)0.0184 (9)0.0061 (8)0.0075 (8)0.0042 (7)
C250.0248 (10)0.0198 (10)0.0311 (11)0.0028 (8)0.0124 (9)0.0080 (8)
C360.0179 (9)0.0196 (9)0.0216 (10)0.0024 (8)0.0053 (8)0.0033 (7)
C220.0213 (10)0.0169 (9)0.0224 (10)0.0040 (8)0.0060 (8)0.0045 (7)
O100.0497 (11)0.0429 (10)0.0244 (8)0.0011 (9)0.0046 (8)0.0163 (8)
C120.0343 (12)0.0252 (10)0.0247 (11)0.0052 (9)0.0124 (9)0.0008 (8)
C270.0216 (9)0.0147 (8)0.0178 (9)0.0057 (7)0.0083 (7)0.0031 (7)
C90.0275 (10)0.0183 (9)0.0164 (9)0.0056 (8)0.0013 (8)0.0002 (7)
C210.0182 (9)0.0132 (8)0.0218 (10)0.0034 (7)0.0075 (8)0.0027 (7)
C150.0218 (10)0.0230 (10)0.0221 (10)0.0033 (8)0.0057 (8)0.0048 (8)
C100.0201 (9)0.0148 (8)0.0166 (9)0.0000 (7)0.0046 (7)0.0011 (7)
C160.0201 (9)0.0155 (9)0.0202 (9)0.0018 (7)0.0092 (8)0.0025 (7)
C290.0168 (9)0.0231 (10)0.0181 (9)0.0010 (8)0.0022 (7)0.0020 (7)
C240.0212 (10)0.0190 (10)0.0369 (12)0.0001 (8)0.0091 (9)0.0047 (9)
C110.0225 (10)0.0177 (9)0.0222 (10)0.0024 (8)0.0081 (8)0.0043 (7)
C310.0199 (9)0.0184 (9)0.0235 (10)0.0026 (8)0.0060 (8)0.0030 (8)
C10.0169 (9)0.0159 (9)0.0214 (9)0.0025 (7)0.0087 (7)0.0015 (7)
C60.0184 (9)0.0181 (9)0.0200 (9)0.0037 (7)0.0075 (7)0.0030 (7)
N140.0329 (10)0.0322 (10)0.0355 (11)0.0080 (9)0.0143 (9)0.0134 (9)
C70.0176 (9)0.0143 (8)0.0201 (9)0.0041 (7)0.0091 (7)0.0045 (7)
O120.0704 (14)0.0518 (12)0.0456 (12)0.0072 (11)0.0337 (11)0.0018 (9)
C230.0214 (10)0.0198 (9)0.0262 (11)0.0030 (8)0.0033 (8)0.0015 (8)
O150.0498 (12)0.0406 (11)0.0516 (12)0.0127 (9)0.0050 (10)0.0106 (9)
C30.0267 (11)0.0275 (11)0.0190 (10)0.0052 (9)0.0049 (8)0.0001 (8)
C370.0307 (11)0.0274 (11)0.0220 (10)0.0056 (9)0.0109 (9)0.0109 (8)
C260.0220 (10)0.0159 (9)0.0213 (10)0.0054 (8)0.0083 (8)0.0033 (7)
C390.0164 (9)0.0292 (11)0.0215 (10)0.0009 (8)0.0002 (8)0.0020 (8)
O160.0551 (12)0.0477 (11)0.0463 (11)0.0221 (10)0.0096 (9)0.0228 (9)
C510.0195 (9)0.0297 (11)0.0212 (10)0.0003 (8)0.0074 (8)0.0053 (8)
C350.0248 (10)0.0314 (11)0.0240 (11)0.0011 (9)0.0052 (9)0.0085 (9)
C320.0195 (10)0.0272 (11)0.0321 (12)0.0003 (8)0.0091 (9)0.0047 (9)
C50.0264 (10)0.0158 (9)0.0285 (11)0.0059 (8)0.0090 (9)0.0012 (8)
O110.0684 (14)0.0672 (14)0.0218 (9)0.0017 (11)0.0013 (9)0.0008 (9)
C190.0364 (12)0.0263 (10)0.0135 (9)0.0062 (9)0.0036 (8)0.0006 (8)
C140.0249 (11)0.0271 (11)0.0362 (12)0.0101 (9)0.0098 (9)0.0096 (9)
C380.0453 (14)0.0373 (13)0.0268 (12)0.0089 (11)0.0185 (11)0.0070 (10)
C340.0349 (12)0.0376 (13)0.0255 (11)0.0004 (10)0.0111 (10)0.0094 (10)
C470.0237 (10)0.0319 (11)0.0236 (11)0.0059 (9)0.0047 (8)0.0097 (9)
C330.0321 (12)0.0341 (12)0.0370 (13)0.0015 (10)0.0188 (10)0.0089 (10)
C130.0361 (12)0.0238 (11)0.0368 (13)0.0126 (10)0.0174 (10)0.0037 (9)
C300.0167 (9)0.0151 (8)0.0201 (9)0.0016 (7)0.0037 (7)0.0006 (7)
C180.0340 (12)0.0288 (11)0.0354 (13)0.0050 (10)0.0121 (10)0.0153 (10)
C400.0214 (10)0.0341 (12)0.0376 (13)0.0086 (9)0.0081 (9)0.0136 (10)
N120.0496 (13)0.0375 (11)0.0265 (11)0.0058 (10)0.0176 (10)0.0009 (9)
C520.0222 (10)0.0259 (10)0.0262 (11)0.0014 (8)0.0070 (8)0.0076 (8)
C480.0286 (11)0.0333 (12)0.0201 (10)0.0043 (9)0.0087 (9)0.0024 (9)
C40.0285 (11)0.0222 (10)0.0229 (10)0.0030 (9)0.0067 (9)0.0052 (8)
C500.0202 (10)0.0294 (11)0.0210 (10)0.0011 (8)0.0062 (8)0.0085 (8)
C200.0301 (12)0.0532 (16)0.0231 (11)0.0005 (11)0.0059 (10)0.0081 (10)
O30.0487 (11)0.0304 (9)0.0374 (10)0.0051 (8)0.0196 (8)0.0057 (7)
O60.0499 (11)0.0253 (8)0.0350 (10)0.0002 (8)0.0027 (8)0.0043 (7)
O40.0541 (12)0.0509 (12)0.0484 (12)0.0051 (10)0.0319 (10)0.0149 (9)
N100.0520 (13)0.0264 (10)0.0229 (10)0.0136 (10)0.0067 (9)0.0047 (8)
N110.0281 (10)0.0405 (11)0.0386 (12)0.0029 (9)0.0143 (9)0.0040 (9)
O90.0456 (13)0.158 (3)0.0460 (14)0.0456 (16)0.0012 (11)0.0117 (16)
C420.0266 (10)0.0261 (10)0.0173 (9)0.0074 (9)0.0064 (8)0.0064 (8)
N90.0326 (10)0.0351 (10)0.0233 (9)0.0070 (9)0.0098 (8)0.0082 (8)
O50.0661 (14)0.0498 (12)0.0623 (14)0.0150 (11)0.0440 (12)0.0002 (10)
C430.0300 (11)0.0243 (10)0.0201 (10)0.0037 (9)0.0029 (8)0.0075 (8)
O80.0517 (13)0.0697 (15)0.0641 (15)0.0002 (11)0.0209 (11)0.0323 (12)
C460.0245 (11)0.0307 (11)0.0278 (11)0.0052 (9)0.0081 (9)0.0078 (9)
O70.0890 (17)0.0351 (10)0.0461 (12)0.0100 (11)0.0369 (12)0.0044 (9)
C410.0306 (11)0.0250 (10)0.0223 (10)0.0059 (9)0.0073 (9)0.0052 (8)
C440.0354 (12)0.0224 (10)0.0187 (10)0.0081 (9)0.0034 (9)0.0026 (8)
C450.0340 (12)0.0360 (12)0.0245 (11)0.0139 (10)0.0113 (9)0.0069 (9)
O180.0396 (10)0.0337 (10)0.0564 (13)0.0088 (8)0.0009 (9)0.0034 (9)
N160.0280 (10)0.0329 (11)0.0558 (14)0.0032 (9)0.0062 (10)0.0008 (10)
C560.0246 (11)0.0360 (13)0.0470 (15)0.0004 (10)0.0052 (11)0.0115 (12)
C580.068 (2)0.059 (2)0.078 (3)0.0037 (18)0.007 (2)0.0236 (19)
C570.0418 (15)0.0357 (14)0.070 (2)0.0040 (12)0.0109 (15)0.0168 (14)
O170.0541 (11)0.0317 (9)0.0279 (9)0.0028 (8)0.0117 (8)0.0031 (7)
N150.0271 (10)0.0269 (10)0.0425 (12)0.0008 (8)0.0066 (9)0.0109 (9)
C530.0333 (12)0.0267 (11)0.0409 (14)0.0079 (10)0.0189 (11)0.0101 (10)
C550.0412 (14)0.0365 (13)0.0407 (14)0.0018 (11)0.0071 (11)0.0166 (11)
C540.0373 (15)0.0492 (17)0.069 (2)0.0086 (13)0.0079 (14)0.0203 (16)
C490.0221 (10)0.0286 (11)0.0288 (11)0.0004 (9)0.0096 (9)0.0041 (9)
Geometric parameters (Å, º) top
Cd—N52.2387 (16)C37—H37B0.9900
Cd—N72.2439 (16)C39—C401.510 (3)
Cd—N32.2578 (16)C39—H39A0.9900
Cd—N12.2725 (15)C39—H39B0.9900
Cd—O22.5390 (14)C51—C521.371 (3)
Cd—O12.5494 (14)C51—C501.387 (3)
O1—C81.420 (2)C51—H51A0.9500
O1—C91.425 (2)C35—C341.379 (3)
O2—C281.419 (2)C35—H35A0.9500
O2—C291.421 (2)C32—C331.377 (3)
N1—C71.327 (2)C32—H32A0.9500
N1—C11.398 (2)C5—C41.379 (3)
N5—C271.324 (2)C5—H5A0.9500
N5—C211.395 (2)O11—N121.224 (3)
N3—C101.324 (2)C19—C201.509 (3)
N3—C161.396 (2)C19—H19A0.9900
N6—C271.351 (3)C19—H19B0.9900
N6—C261.387 (3)C14—C131.396 (3)
N6—C371.469 (2)C14—H14A0.9500
N13—O131.232 (3)C38—H38A0.9800
N13—O141.246 (2)C38—H38B0.9800
N13—C501.431 (3)C38—H38C0.9800
N4—C101.351 (2)C34—C331.400 (3)
N4—C111.389 (3)C34—H34A0.9500
N4—C191.468 (3)C47—C521.457 (3)
N8—C301.354 (2)C47—C481.466 (3)
N8—C311.389 (3)C33—H33A0.9500
N8—C391.467 (2)C13—H13A0.9500
N2—C71.355 (2)C18—H18A0.9800
N2—C61.389 (3)C18—H18B0.9800
N2—C171.468 (2)C18—H18C0.9800
C17—C181.510 (3)C40—H40A0.9800
C17—H17A0.9900C40—H40B0.9800
C17—H17B0.9900C40—H40C0.9800
C2—C31.379 (3)N12—C481.454 (3)
C2—C11.393 (3)C48—C491.368 (3)
C2—H2A0.9500C4—H4A0.9500
N7—C301.312 (2)C50—C491.385 (3)
N7—C361.396 (2)C20—H20A0.9800
C28—C271.494 (3)C20—H20B0.9800
C28—H28A0.9900C20—H20C0.9800
C28—H28B0.9900O3—C411.239 (3)
C8—C71.492 (3)O6—N101.230 (3)
C8—H8A0.9900O4—N91.216 (3)
C8—H8B0.9900N10—O71.240 (3)
C25—C241.381 (3)N10—C441.442 (3)
C25—C261.392 (3)N11—O91.179 (3)
C25—H25A0.9500N11—O81.232 (3)
C36—C351.392 (3)N11—C461.465 (3)
C36—C311.398 (3)C42—C431.377 (3)
C22—C231.385 (3)C42—N91.454 (3)
C22—C211.390 (3)C42—C411.456 (3)
C22—H22A0.9500N9—O51.221 (3)
O10—C471.234 (3)C43—C441.380 (3)
C12—C131.386 (3)C43—H43A0.9500
C12—C111.390 (3)C46—C451.358 (3)
C12—H12A0.9500C46—C411.461 (3)
C9—C101.491 (3)C44—C451.399 (3)
C9—H9A0.9900C45—H45A0.9500
C9—H9B0.9900O18—C561.219 (3)
C21—C261.396 (3)N16—C561.341 (3)
C15—C141.385 (3)N16—C581.449 (4)
C15—C161.396 (3)N16—C571.450 (4)
C15—H15A0.9500C56—H56A0.9500
C16—C111.393 (3)C58—H58A0.9800
C29—C301.499 (3)C58—H58B0.9800
C29—H29A0.9900C58—H58C0.9800
C29—H29B0.9900C57—H57A0.9800
C24—C231.405 (3)C57—H57B0.9800
C24—H24A0.9500C57—H57C0.9800
C31—C321.393 (3)O17—C531.220 (3)
C1—C61.407 (3)N15—C531.339 (3)
C6—C51.391 (3)N15—C551.450 (3)
N14—O151.216 (3)N15—C541.458 (3)
N14—O161.222 (3)C53—H53A0.9500
N14—C521.458 (3)C55—H55A0.9800
O12—N121.221 (3)C55—H55B0.9800
C23—H23A0.9500C55—H55C0.9800
C3—C41.407 (3)C54—H54A0.9800
C3—H3A0.9500C54—H54B0.9800
C37—C381.517 (3)C54—H54C0.9800
C37—H37A0.9900C49—H49A0.9500
N5—Cd—N7128.27 (6)C40—C39—H39A109.4
N5—Cd—N3103.76 (6)N8—C39—H39B109.4
N7—Cd—N392.90 (6)C40—C39—H39B109.4
N5—Cd—N1104.47 (6)H39A—C39—H39B108.0
N7—Cd—N1100.89 (6)C52—C51—C50119.5 (2)
N3—Cd—N1129.81 (6)C52—C51—H51A120.2
N5—Cd—O266.35 (5)C50—C51—H51A120.2
N7—Cd—O266.30 (5)C34—C35—C36117.2 (2)
N3—Cd—O2132.15 (5)C34—C35—H35A121.4
N1—Cd—O297.19 (5)C36—C35—H35A121.4
N5—Cd—O1107.57 (5)C33—C32—C31116.7 (2)
N7—Cd—O1123.92 (5)C33—C32—H32A121.7
N3—Cd—O166.55 (5)C31—C32—H32A121.7
N1—Cd—O165.74 (5)C4—C5—C6116.45 (19)
O2—Cd—O1160.61 (5)C4—C5—H5A121.8
C8—O1—C9114.53 (14)C6—C5—H5A121.8
C8—O1—Cd118.48 (11)N4—C19—C20111.37 (18)
C9—O1—Cd119.17 (11)N4—C19—H19A109.4
C28—O2—C29115.00 (14)C20—C19—H19A109.4
C28—O2—Cd119.89 (11)N4—C19—H19B109.4
C29—O2—Cd119.70 (11)C20—C19—H19B109.4
C7—N1—C1105.45 (15)H19A—C19—H19B108.0
C7—N1—Cd121.79 (12)C15—C14—C13122.0 (2)
C1—N1—Cd130.56 (13)C15—C14—H14A119.0
C27—N5—C21105.84 (16)C13—C14—H14A119.0
C27—N5—Cd124.02 (13)C37—C38—H38A109.5
C21—N5—Cd129.72 (12)C37—C38—H38B109.5
C10—N3—C16105.45 (16)H38A—C38—H38B109.5
C10—N3—Cd123.70 (13)C37—C38—H38C109.5
C16—N3—Cd130.80 (13)H38A—C38—H38C109.5
C27—N6—C26106.92 (16)H38B—C38—H38C109.5
C27—N6—C37127.10 (18)C35—C34—C33121.7 (2)
C26—N6—C37125.97 (17)C35—C34—H34A119.2
O13—N13—O14122.40 (18)C33—C34—H34A119.2
O13—N13—C50119.10 (19)O10—C47—C52125.0 (2)
O14—N13—C50118.50 (19)O10—C47—C48124.7 (2)
C10—N4—C11106.97 (16)C52—C47—C48110.15 (18)
C10—N4—C19125.83 (17)C32—C33—C34121.7 (2)
C11—N4—C19127.20 (17)C32—C33—H33A119.2
C30—N8—C31106.87 (16)C34—C33—H33A119.2
C30—N8—C39126.30 (17)C12—C13—C14121.7 (2)
C31—N8—C39126.23 (17)C12—C13—H13A119.2
C7—N2—C6106.96 (15)C14—C13—H13A119.2
C7—N2—C17127.17 (17)N7—C30—N8112.83 (17)
C6—N2—C17125.82 (16)N7—C30—C29124.15 (17)
N2—C17—C18111.60 (17)N8—C30—C29122.97 (17)
N2—C17—H17A109.3C17—C18—H18A109.5
C18—C17—H17A109.3C17—C18—H18B109.5
N2—C17—H17B109.3H18A—C18—H18B109.5
C18—C17—H17B109.3C17—C18—H18C109.5
H17A—C17—H17B108.0H18A—C18—H18C109.5
C3—C2—C1117.11 (18)H18B—C18—H18C109.5
C3—C2—H2A121.4C39—C40—H40A109.5
C1—C2—H2A121.4C39—C40—H40B109.5
C30—N7—C36105.90 (16)H40A—C40—H40B109.5
C30—N7—Cd124.20 (13)C39—C40—H40C109.5
C36—N7—Cd129.89 (13)H40A—C40—H40C109.5
O2—C28—C27105.36 (15)H40B—C40—H40C109.5
O2—C28—H28A110.7O12—N12—O11123.5 (2)
C27—C28—H28A110.7O12—N12—C48117.9 (2)
O2—C28—H28B110.7O11—N12—C48118.6 (2)
C27—C28—H28B110.7C51—C52—C47125.0 (2)
H28A—C28—H28B108.8C51—C52—N14116.3 (2)
O1—C8—C7105.29 (15)C47—C52—N14118.66 (19)
O1—C8—H8A110.7C49—C48—N12116.8 (2)
C7—C8—H8A110.7C49—C48—C47125.4 (2)
O1—C8—H8B110.7N12—C48—C47117.8 (2)
C7—C8—H8B110.7C5—C4—C3121.49 (19)
H8A—C8—H8B108.8C5—C4—H4A119.3
C24—C25—C26116.38 (19)C3—C4—H4A119.3
C24—C25—H25A121.8C49—C50—C51120.80 (19)
C26—C25—H25A121.8C49—C50—N13119.9 (2)
C35—C36—N7130.54 (19)C51—C50—N13119.26 (19)
C35—C36—C31120.80 (19)C19—C20—H20A109.5
N7—C36—C31108.65 (17)C19—C20—H20B109.5
C23—C22—C21117.25 (18)H20A—C20—H20B109.5
C23—C22—H22A121.4C19—C20—H20C109.5
C21—C22—H22A121.4H20A—C20—H20C109.5
C13—C12—C11116.1 (2)H20B—C20—H20C109.5
C13—C12—H12A122.0O6—N10—O7123.1 (2)
C11—C12—H12A122.0O6—N10—C44119.3 (2)
N5—C27—N6112.57 (17)O7—N10—C44117.6 (2)
N5—C27—C28123.78 (17)O9—N11—O8123.2 (2)
N6—C27—C28123.60 (17)O9—N11—C46119.6 (2)
O1—C9—C10106.28 (16)O8—N11—C46117.3 (2)
O1—C9—H9A110.5C43—C42—N9115.8 (2)
C10—C9—H9A110.5C43—C42—C41123.9 (2)
O1—C9—H9B110.5N9—C42—C41120.29 (19)
C10—C9—H9B110.5O4—N9—O5122.0 (2)
H9A—C9—H9B108.7O4—N9—C42119.4 (2)
C22—C21—N5130.52 (17)O5—N9—C42118.6 (2)
C22—C21—C26120.97 (18)C42—C43—C44120.0 (2)
N5—C21—C26108.51 (17)C42—C43—H43A120.0
C14—C15—C16116.83 (19)C44—C43—H43A120.0
C14—C15—H15A121.6C45—C46—C41126.3 (2)
C16—C15—H15A121.6C45—C46—N11116.6 (2)
N3—C10—N4112.74 (17)C41—C46—N11117.1 (2)
N3—C10—C9124.17 (17)O3—C41—C42126.8 (2)
N4—C10—C9123.09 (17)O3—C41—C46122.6 (2)
C11—C16—C15120.64 (18)C42—C41—C46110.58 (19)
C11—C16—N3108.97 (17)C43—C44—C45121.0 (2)
C15—C16—N3130.39 (18)C43—C44—N10119.4 (2)
O2—C29—C30105.17 (15)C45—C44—N10119.6 (2)
O2—C29—H29A110.7C46—C45—C44118.0 (2)
C30—C29—H29A110.7C46—C45—H45A121.0
O2—C29—H29B110.7C44—C45—H45A121.0
C30—C29—H29B110.7C56—N16—C58121.2 (3)
H29A—C29—H29B108.8C56—N16—C57121.2 (3)
C25—C24—C23121.92 (19)C58—N16—C57117.4 (3)
C25—C24—H24A119.0O18—C56—N16125.3 (3)
C23—C24—H24A119.0O18—C56—H56A117.3
N4—C11—C12131.37 (19)N16—C56—H56A117.3
N4—C11—C16105.86 (17)N16—C58—H58A109.5
C12—C11—C16122.77 (19)N16—C58—H58B109.5
N8—C31—C32132.30 (19)H58A—C58—H58B109.5
N8—C31—C36105.73 (17)N16—C58—H58C109.5
C32—C31—C36121.97 (19)H58A—C58—H58C109.5
C2—C1—N1130.79 (18)H58B—C58—H58C109.5
C2—C1—C6120.42 (18)N16—C57—H57A109.5
N1—C1—C6108.75 (17)N16—C57—H57B109.5
N2—C6—C5131.73 (18)H57A—C57—H57B109.5
N2—C6—C1105.84 (16)N16—C57—H57C109.5
C5—C6—C1122.42 (18)H57A—C57—H57C109.5
O15—N14—O16123.2 (2)H57B—C57—H57C109.5
O15—N14—C52118.6 (2)C53—N15—C55121.4 (2)
O16—N14—C52118.2 (2)C53—N15—C54122.1 (2)
N1—C7—N2112.96 (17)C55—N15—C54116.5 (2)
N1—C7—C8124.20 (17)O17—C53—N15125.7 (2)
N2—C7—C8122.83 (16)O17—C53—H53A117.2
C22—C23—C24121.2 (2)N15—C53—H53A117.2
C22—C23—H23A119.4N15—C55—H55A109.5
C24—C23—H23A119.4N15—C55—H55B109.5
C2—C3—C4122.0 (2)H55A—C55—H55B109.5
C2—C3—H3A119.0N15—C55—H55C109.5
C4—C3—H3A119.0H55A—C55—H55C109.5
N6—C37—C38111.58 (17)H55B—C55—H55C109.5
N6—C37—H37A109.3N15—C54—H54A109.5
C38—C37—H37A109.3N15—C54—H54B109.5
N6—C37—H37B109.3H54A—C54—H54B109.5
C38—C37—H37B109.3N15—C54—H54C109.5
H37A—C37—H37B108.0H54A—C54—H54C109.5
N6—C26—C25131.61 (18)H54B—C54—H54C109.5
N6—C26—C21106.16 (17)C48—C49—C50119.0 (2)
C25—C26—C21122.23 (19)C48—C49—H49A120.5
N8—C39—C40111.29 (17)C50—C49—H49A120.5
N8—C39—H39A109.4
N5—Cd—O1—C8117.19 (13)C3—C2—C1—C61.1 (3)
N7—Cd—O1—C868.08 (14)C7—N1—C1—C2176.0 (2)
N3—Cd—O1—C8145.07 (14)Cd—N1—C1—C221.1 (3)
N1—Cd—O1—C818.86 (12)C7—N1—C1—C61.6 (2)
O2—Cd—O1—C848.8 (2)Cd—N1—C1—C6161.36 (13)
N5—Cd—O1—C995.28 (14)C7—N2—C6—C5179.5 (2)
N7—Cd—O1—C979.45 (15)C17—N2—C6—C51.8 (3)
N3—Cd—O1—C92.46 (13)C7—N2—C6—C11.2 (2)
N1—Cd—O1—C9166.39 (15)C17—N2—C6—C1178.94 (17)
O2—Cd—O1—C9163.70 (14)C2—C1—C6—N2176.11 (17)
N5—Cd—O2—C280.26 (13)N1—C1—C6—N21.7 (2)
N7—Cd—O2—C28158.27 (15)C2—C1—C6—C53.2 (3)
N3—Cd—O2—C2887.10 (14)N1—C1—C6—C5178.95 (18)
N1—Cd—O2—C28102.95 (13)C1—N1—C7—N20.8 (2)
O1—Cd—O2—C2875.68 (19)Cd—N1—C7—N2163.99 (12)
N5—Cd—O2—C29153.02 (14)C1—N1—C7—C8179.72 (17)
N7—Cd—O2—C295.51 (13)Cd—N1—C7—C815.5 (2)
N3—Cd—O2—C2965.66 (15)C6—N2—C7—N10.3 (2)
N1—Cd—O2—C29104.29 (13)C17—N2—C7—N1177.95 (17)
O1—Cd—O2—C29131.56 (15)C6—N2—C7—C8179.20 (17)
N5—Cd—N1—C7119.98 (14)C17—N2—C7—C81.5 (3)
N7—Cd—N1—C7105.51 (15)O1—C8—C7—N12.6 (2)
N3—Cd—N1—C72.36 (18)O1—C8—C7—N2177.99 (16)
O2—Cd—N1—C7172.66 (14)C21—C22—C23—C240.4 (3)
O1—Cd—N1—C716.94 (13)C25—C24—C23—C220.2 (3)
N5—Cd—N1—C179.47 (16)C1—C2—C3—C41.1 (3)
N7—Cd—N1—C155.04 (16)C27—N6—C37—C38108.7 (2)
N3—Cd—N1—C1158.19 (14)C26—N6—C37—C3870.0 (3)
O2—Cd—N1—C112.11 (16)C27—N6—C26—C25179.9 (2)
O1—Cd—N1—C1177.49 (17)C37—N6—C26—C251.2 (3)
N7—Cd—N5—C2729.95 (18)C27—N6—C26—C210.5 (2)
N3—Cd—N5—C27134.99 (15)C37—N6—C26—C21179.45 (18)
N1—Cd—N5—C2786.93 (15)C24—C25—C26—N6179.1 (2)
O2—Cd—N5—C274.68 (14)C24—C25—C26—C210.1 (3)
O1—Cd—N5—C27155.63 (14)C22—C21—C26—N6178.65 (17)
N7—Cd—N5—C21158.51 (14)N5—C21—C26—N60.7 (2)
N3—Cd—N5—C2153.46 (16)C22—C21—C26—C250.8 (3)
N1—Cd—N5—C2184.61 (16)N5—C21—C26—C25179.90 (18)
O2—Cd—N5—C21176.22 (17)C30—N8—C39—C4084.5 (2)
O1—Cd—N5—C2115.92 (17)C31—N8—C39—C4085.4 (2)
N5—Cd—N3—C10103.11 (15)N7—C36—C35—C34179.7 (2)
N7—Cd—N3—C10126.28 (15)C31—C36—C35—C340.7 (3)
N1—Cd—N3—C1019.51 (18)N8—C31—C32—C33179.6 (2)
O2—Cd—N3—C10173.51 (13)C36—C31—C32—C330.3 (3)
O1—Cd—N3—C100.34 (14)N2—C6—C5—C4176.3 (2)
N5—Cd—N3—C1679.94 (16)C1—C6—C5—C42.8 (3)
N7—Cd—N3—C1650.67 (16)C10—N4—C19—C2093.3 (2)
N1—Cd—N3—C16157.44 (14)C11—N4—C19—C2086.1 (3)
O2—Cd—N3—C169.54 (19)C16—C15—C14—C130.1 (3)
O1—Cd—N3—C16176.61 (17)C36—C35—C34—C330.5 (4)
C7—N2—C17—C1893.6 (2)C31—C32—C33—C340.5 (3)
C6—N2—C17—C1883.6 (2)C35—C34—C33—C320.0 (4)
N5—Cd—N7—C3023.64 (19)C11—C12—C13—C140.4 (3)
N3—Cd—N7—C30133.73 (16)C15—C14—C13—C120.7 (4)
N1—Cd—N7—C3094.77 (16)C36—N7—C30—N81.1 (2)
O2—Cd—N7—C301.63 (14)Cd—N7—C30—N8179.81 (12)
O1—Cd—N7—C30162.76 (14)C36—N7—C30—C29176.48 (18)
N5—Cd—N7—C36154.73 (15)Cd—N7—C30—C292.2 (3)
N3—Cd—N7—C3644.64 (17)C31—N8—C30—N71.1 (2)
N1—Cd—N7—C3686.86 (17)C39—N8—C30—N7172.61 (18)
O2—Cd—N7—C36180.00 (18)C31—N8—C30—C29176.53 (18)
O1—Cd—N7—C3618.87 (19)C39—N8—C30—C295.0 (3)
C29—O2—C28—C27157.96 (16)O2—C29—C30—N76.5 (3)
Cd—O2—C28—C273.98 (19)O2—C29—C30—N8176.13 (17)
C9—O1—C8—C7166.01 (16)C50—C51—C52—C470.6 (3)
Cd—O1—C8—C717.03 (18)C50—C51—C52—N14179.18 (18)
C30—N7—C36—C35179.6 (2)O10—C47—C52—C51177.3 (2)
Cd—N7—C36—C351.0 (3)C48—C47—C52—C510.9 (3)
C30—N7—C36—C310.7 (2)O10—C47—C52—N141.2 (3)
Cd—N7—C36—C31179.29 (13)C48—C47—C52—N14177.70 (18)
C21—N5—C27—N60.2 (2)O15—N14—C52—C5137.3 (3)
Cd—N5—C27—N6173.02 (12)O16—N14—C52—C51142.1 (2)
C21—N5—C27—C28177.12 (17)O15—N14—C52—C47141.4 (2)
Cd—N5—C27—C289.6 (3)O16—N14—C52—C4739.2 (3)
C26—N6—C27—N50.2 (2)O12—N12—C48—C4940.4 (3)
C37—N6—C27—N5179.10 (18)O11—N12—C48—C49138.1 (2)
C26—N6—C27—C28177.54 (18)O12—N12—C48—C47141.3 (2)
C37—N6—C27—C283.6 (3)O11—N12—C48—C4740.2 (3)
O2—C28—C27—N58.4 (3)O10—C47—C48—C49177.0 (2)
O2—C28—C27—N6174.57 (17)C52—C47—C48—C490.6 (3)
C8—O1—C9—C10145.05 (16)O10—C47—C48—N124.8 (3)
Cd—O1—C9—C103.7 (2)C52—C47—C48—N12178.71 (19)
C23—C22—C21—N5179.95 (19)C6—C5—C4—C30.6 (3)
C23—C22—C21—C260.9 (3)C2—C3—C4—C51.4 (3)
C27—N5—C21—C22178.7 (2)C52—C51—C50—C492.5 (3)
Cd—N5—C21—C228.6 (3)C52—C51—C50—N13175.68 (19)
C27—N5—C21—C260.6 (2)O13—N13—C50—C491.1 (3)
Cd—N5—C21—C26172.16 (12)O14—N13—C50—C49177.98 (19)
C16—N3—C10—N40.5 (2)O13—N13—C50—C51179.30 (19)
Cd—N3—C10—N4178.08 (12)O14—N13—C50—C510.2 (3)
C16—N3—C10—C9179.41 (18)C43—C42—N9—O4176.0 (2)
Cd—N3—C10—C91.8 (3)C41—C42—N9—O45.9 (3)
C11—N4—C10—N30.3 (2)C43—C42—N9—O53.1 (3)
C19—N4—C10—N3179.77 (18)C41—C42—N9—O5175.0 (2)
C11—N4—C10—C9179.85 (18)N9—C42—C43—C44179.53 (18)
C19—N4—C10—C90.3 (3)C41—C42—C43—C442.4 (3)
O1—C9—C10—N33.6 (3)O9—N11—C46—C45128.2 (3)
O1—C9—C10—N4176.22 (17)O8—N11—C46—C4550.1 (3)
C14—C15—C16—C111.1 (3)O9—N11—C46—C4152.6 (4)
C14—C15—C16—N3178.81 (19)O8—N11—C46—C41129.0 (2)
C10—N3—C16—C111.0 (2)C43—C42—C41—O3177.7 (2)
Cd—N3—C16—C11178.40 (13)N9—C42—C41—O30.3 (3)
C10—N3—C16—C15179.0 (2)C43—C42—C41—C464.1 (3)
Cd—N3—C16—C151.6 (3)N9—C42—C41—C46177.99 (18)
C28—O2—C29—C30161.56 (16)C45—C46—C41—O3178.9 (2)
Cd—O2—C29—C307.53 (19)N11—C46—C41—O32.0 (3)
C26—C25—C24—C230.4 (3)C45—C46—C41—C422.7 (3)
C10—N4—C11—C12178.8 (2)N11—C46—C41—C42176.39 (19)
C19—N4—C11—C120.7 (4)C42—C43—C44—C451.1 (3)
C10—N4—C11—C160.9 (2)C42—C43—C44—N10178.50 (19)
C19—N4—C11—C16179.62 (18)O6—N10—C44—C432.6 (3)
C13—C12—C11—N4179.7 (2)O7—N10—C44—C43176.9 (2)
C13—C12—C11—C160.7 (3)O6—N10—C44—C45177.8 (2)
C15—C16—C11—N4178.85 (17)O7—N10—C44—C452.7 (3)
N3—C16—C11—N41.2 (2)C41—C46—C45—C440.3 (4)
C15—C16—C11—C121.5 (3)N11—C46—C45—C44179.4 (2)
N3—C16—C11—C12178.50 (19)C43—C44—C45—C462.4 (3)
C30—N8—C31—C32179.4 (2)N10—C44—C45—C46177.2 (2)
C39—N8—C31—C327.9 (4)C58—N16—C56—O18175.8 (3)
C30—N8—C31—C360.6 (2)C57—N16—C56—O181.1 (4)
C39—N8—C31—C36172.11 (18)C55—N15—C53—O170.3 (4)
C35—C36—C31—N8179.79 (19)C54—N15—C53—O17178.2 (3)
N7—C36—C31—N80.0 (2)N12—C48—C49—C50176.97 (19)
C35—C36—C31—C320.2 (3)C47—C48—C49—C501.2 (3)
N7—C36—C31—C32179.98 (19)C51—C50—C49—C482.8 (3)
C3—C2—C1—N1178.4 (2)N13—C50—C49—C48175.39 (19)

Experimental details

Crystal data
Chemical formula[Cd(C20H22N4O)2](C6H2N3O7)2·2C3H7NO
Mr1383.65
Crystal system, space groupTriclinic, P1
Temperature (K)153
a, b, c (Å)14.1182 (3), 14.3444 (3), 16.0971 (4)
α, β, γ (°)98.287 (1), 107.969 (1), 95.526 (1)
V3)3034.05 (12)
Z2
Radiation typeMo Kα
µ (mm1)0.45
Crystal size (mm)0.33 × 0.25 × 0.14
Data collection
DiffractometerRigaku R-AXIS Spider
diffractometer
Absorption correctionMulti-scan
(ABSCOR; Higashi 1995)
Tmin, Tmax0.867, 0.940
No. of measured, independent and
observed [I > 2σ(I)] reflections
29100, 13317, 11890
Rint0.019
(sin θ/λ)max1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.085, 1.10
No. of reflections13317
No. of parameters839
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.64, 0.58

Computer programs: RAPID-AUTO (Rigaku/MSC, 2004), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

 

Acknowledgements

The authors acknowledge financial support and a grant from the `Qing Lan' Talent Engineering Funds of Lanzhou Jiaotong University. A grant from the `Long Yuan Qing Nian' of Gansu Province is also acknowledged.

References

First citationAddison, A. W., Burke, P. J., Henrick, K. & Rao, T. N. (1983). Inorg. Chem. 22, 3645–3653.  CSD CrossRef CAS Web of Science Google Scholar
First citationCheng, Y. T., Chen, H. L., Tsai, S. Y., Su, C. C., Tsang, H. S., Kuo, T. S., Tsai, Y. C., Liao, F. L. & Wang, S. L. (2004). Eur. J. Inorg. Chem. 10, 2180–2188.  CSD CrossRef Google Scholar
First citationHigashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.  Google Scholar
First citationRigaku/MSC (2004). RAPID-AUTO. Rigaku/MSC, The Woodlands, Texas, USA.  Google Scholar
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationWu, H., Yun, R., Huang, X., Sun, Q. & Qi, B. (2009a). Acta Cryst. E65, m851.  Web of Science CSD CrossRef IUCr Journals Google Scholar
First citationWu, H., Yun, R., Li, K., Tao, S. & Wang, K. (2009b). Acta Cryst. E65, m786.  Web of Science CSD CrossRef IUCr Journals Google Scholar
First citationYun, R., Ying, W., Qi, B., Fan, X. & Wu, H. (2008). Acta Cryst. E64, m1529.  Web of Science CrossRef IUCr Journals Google Scholar

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